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CAS 869782-94-5 5-TRIFLUOROMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 869782-94-5

5-TRIFLUOROMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID

  • Product code: SSC-196338
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 869782-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

869782-94-5 / 5-(trifluoromethoxy)-1H-indazole-3-carboxylic acid

Standard CAS: 869782-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
869782-94-5
Multi CAS
No
Molecular Formula
C9F3H5N2O3
Molecular Weight
246.140000
Exact Mass
246.025227
InChI
InChI=1S/C9H5F3N2O3/c10-9(11,12)17-4-1-2-6-5(3-4)7(8(15)16)14-13-6/h1-3H,(H,13,14)(H,15,16)
InChIKey
DJKYXGHMEGLNLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.74
TPSA
75.21

LogP / Solubility

WLOGP
2.16
MLOGP
1.91
XLogP3
2.6
Consensus LogP
2.22
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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